CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-197.717434
Energy at 298.15K	-197.730162
HF Energy	-197.717434
Nuclear repulsion energy	184.478865

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2993	57.59
2	A₁	2971	2926	48.94
3	A₁	2964	2918	81.53
4	A₁	2946	2900	4.72
5	A₁	1484	1462	6.92
6	A₁	1467	1445	0.32
7	A₁	1455	1433	0.01
8	A₁	1382	1361	2.36
9	A₁	1343	1322	0.34
10	A₁	1139	1121	0.81
11	A₁	1022	1006	0.54
12	A₁	856	843	0.80
13	A₁	393	387	0.00
14	A₁	173	170	0.00
15	A₂	3034	2988	0.00
16	A₂	2984	2939	0.00
17	A₂	1470	1448	0.00
18	A₂	1312	1292	0.00
19	A₂	1246	1227	0.00
20	A₂	981	966	0.00
21	A₂	754	742	0.00
22	A₂	239	235	0.00
23	A₂	103	101	0.00
24	B₁	3036	2989	140.04
25	B₁	3002	2956	46.07
26	B₁	2967	2921	0.18
27	B₁	1469	1447	12.86
28	B₁	1305	1285	0.73
29	B₁	1184	1166	0.02
30	B₁	855	842	0.96
31	B₁	718	707	3.70
32	B₁	229	226	0.00
33	B₁	110	108	0.01
34	B₂	3039	2993	37.37
35	B₂	2970	2925	56.26
36	B₂	2956	2910	0.00
37	B₂	1476	1453	1.37
38	B₂	1458	1436	0.68
39	B₂	1383	1362	0.22
40	B₂	1365	1344	2.18
41	B₂	1271	1252	3.52
42	B₂	1053	1037	1.08
43	B₂	1018	1002	0.59
44	B₂	907	893	2.31
45	B₂	392	386	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34459.3 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 33932.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.56778	0.06443	0.06115

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.281	-0.524
C3	0.000	-1.281	-0.524
C4	0.000	2.554	0.325
C5	0.000	-2.554	0.325
H6	0.878	0.000	0.975
H7	-0.878	0.000	0.975
H8	0.878	1.280	-1.184
H9	-0.878	1.280	-1.184
H10	-0.878	-1.280	-1.184
H11	0.878	-1.280	-1.184
H12	0.000	3.455	-0.298
H13	0.000	-3.455	-0.298
H14	-0.884	2.595	0.972
H15	0.884	2.595	0.972
H16	0.884	-2.595	0.972
H17	-0.884	-2.595	0.972

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5311	1.5311	2.5545	2.5545	1.0994	1.0994	2.1569	2.1569	2.1569	2.1569	3.5085	3.5085	2.8192	2.8192	2.8192	2.8192
C2	1.5311		2.5629	1.5306	3.9289	2.1591	2.1591	1.0984	1.0984	2.7866	2.7866	2.1851	4.7416	2.1785	2.1785	4.2480	4.2480
C3	1.5311	2.5629		3.9289	1.5306	2.1591	2.1591	2.7866	2.7866	1.0984	1.0984	4.7416	2.1851	4.2480	4.2480	2.1785	2.1785
C4	2.5545	1.5306	3.9289		5.1089	2.7782	2.7782	2.1623	2.1623	4.2131	4.2131	1.0952	6.0415	1.0962	1.0962	5.2643	5.2643
C5	2.5545	3.9289	1.5306	5.1089		2.7782	2.7782	4.2131	4.2131	2.1623	2.1623	6.0415	1.0952	5.2643	5.2643	1.0962	1.0962
H6	1.0994	2.1591	2.1591	2.7782	2.7782		1.7562	2.5103	3.0634	3.0634	2.5103	3.7852	3.7852	3.1365	2.5947	2.5947	3.1365
H7	1.0994	2.1591	2.1591	2.7782	2.7782	1.7562		3.0634	2.5103	2.5103	3.0634	3.7852	3.7852	2.5947	3.1365	3.1365	2.5947
H8	2.1569	1.0984	2.7866	2.1623	4.2131	2.5103	3.0634		1.7557	3.1035	2.5591	2.5076	4.8960	3.0798	2.5260	4.4340	4.7713
H9	2.1569	1.0984	2.7866	2.1623	4.2131	3.0634	2.5103	1.7557		2.5591	3.1035	2.5076	4.8960	2.5260	3.0798	4.7713	4.4340
H10	2.1569	2.7866	1.0984	4.2131	2.1623	3.0634	2.5103	3.1035	2.5591		1.7557	4.8960	2.5076	4.4340	4.7713	3.0798	2.5260
H11	2.1569	2.7866	1.0984	4.2131	2.1623	2.5103	3.0634	2.5591	3.1035	1.7557		4.8960	2.5076	4.7713	4.4340	2.5260	3.0798
H12	3.5085	2.1851	4.7416	1.0952	6.0415	3.7852	3.7852	2.5076	2.5076	4.8960	4.8960		6.9096	1.7707	1.7707	6.2443	6.2443
H13	3.5085	4.7416	2.1851	6.0415	1.0952	3.7852	3.7852	4.8960	4.8960	2.5076	2.5076	6.9096		6.2443	6.2443	1.7707	1.7707
H14	2.8192	2.1785	4.2480	1.0962	5.2643	3.1365	2.5947	3.0798	2.5260	4.4340	4.7713	1.7707	6.2443		1.7684	5.4824	5.1893
H15	2.8192	2.1785	4.2480	1.0962	5.2643	2.5947	3.1365	2.5260	3.0798	4.7713	4.4340	1.7707	6.2443	1.7684		5.1893	5.4824
H16	2.8192	4.2480	2.1785	5.2643	1.0962	2.5947	3.1365	4.4340	4.7713	3.0798	2.5260	6.2443	1.7707	5.4824	5.1893		1.7684
H17	2.8192	4.2480	2.1785	5.2643	1.0962	3.1365	2.5947	4.7713	4.4340	2.5260	3.0798	6.2443	1.7707	5.1893	5.4824	1.7684

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.096	C1	C2	H8	109.117
C1	C2	H9	109.117	C1	C3	C5	113.096
C1	C3	H10	109.117	C1	C3	H11	109.117
C2	C1	C3	113.641	C2	C1	H6	109.228
C2	C1	H7	109.228	C2	C4	H12	111.571
C2	C4	H14	110.980	C2	C4	H15	110.980
C3	C1	H6	109.228	C3	C1	H7	109.228
C3	C5	H13	111.571	C3	C5	H16	110.980
C3	C5	H17	110.980	C4	C2	H8	109.578
C4	C2	H9	109.578	C5	C3	H10	109.578
C5	C3	H11	109.578	H6	C1	H7	106.006
H8	C2	H9	106.113	H10	C3	H11	106.113
H12	C4	H14	107.802	H12	C4	H15	107.802
H13	C5	H16	107.802	H13	C5	H17	107.802
H14	C4	H15	107.532	H16	C5	H17	107.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.076
2	C	-0.125
3	C	-0.125
4	C	-0.596
5	C	-0.596
6	H	0.130
7	H	0.130
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.089
12	H	0.091
13	H	0.091
14	H	0.142
15	H	0.142
16	H	0.142
17	H	0.142

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.095	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.724	0.000	0.000
y	0.000	-36.452	0.000
z	0.000	0.000	-35.869

Traceless
	x	y	z
x	1.437	0.000	0.000
y	0.000	-1.155	0.000
z	0.000	0.000	-0.281

Polar
3z²-r²	-0.562
x²-y²	1.728
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.851	0.000	0.000
y	0.000	12.001	0.000
z	0.000	0.000	9.550

<r²> (average value of r²) Å²

<r²>	202.025
(<r²>)^1/2	14.214

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12 (Pentane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)